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Tl2Pt(BrF2)2

Alexandria ALEX

Alex-ID: agm024702740 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl2Pt(BrF2)2
Alex-ID
agm024702740
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.46
ų
Cell a
6.5417
Å
Cell b
6.5417
Å
Cell c
6.5417
Å
α angle
116.34
°
β angle
116.34
°
γ angle
96.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Pt(BrF2)2
Tl
2.00 · 22.2%
Pt
1.00 · 11.1%
Br
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-1.4813
eV/atom
Corrected total energy
-33.1805
eV
Raw total energy
-33.1805
eV

Electronic Structure

Indirect band gap
1.1732
eV
Direct band gap
1.3891
eV
DOS at Fermi level
-0.0051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Tl2PtF6 Tl3F5 PtBr3 Pt

Computed at

2025-01-04 04:44:11

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024702740).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024702740
data_agm024702740
_cell_length_a     6.54170
_cell_length_b     6.54170
_cell_length_c     6.54170
_cell_angle_alpha  116.34284
_cell_angle_beta   116.34284
_cell_angle_gamma  96.46045
_cell_volume       207.46405
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tl1 Tl 0.75000 0.25000 0.50000 1.00000
  Tl2 Tl 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.71593 0.71593 0.00000 1.00000
  Br2 Br 0.28407 0.28407 0.00000 1.00000
  F1 F 0.79619 0.20381 0.00000 1.00000
  F2 F 0.79619 0.79619 0.59239 1.00000
  F3 F 0.20381 0.79619 0.00000 1.00000
  F4 F 0.20381 0.20381 0.40761 1.00000
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